Publication List

Peer-reviewed Publications

• Jan-Willem Handgraaf, Ruben Serral Gracia, Shyamal K. Nath, Zhong Chen, Shih-Hung Chou, Richard B. Ross, Nate E. Schultz, and Johannes G. E. M. Fraaije
  A Multiscale Modeling Protocol To Generate Realistic Polymer Surfaces
  Macromolecules 2011, 44, 1053-1061.
  
  
• Hana Robson Marsden, Jan-Willem Handgraaf, Fabio Nudelman, Nico A. J. M. Sommerdijk, and Alexander Kros
  Uniting Polypeptides with Sequence-Designed Peptides: Synthesis and Assembly of Poly(γ-benzyl L-glutamate)-b-Coiled-Coil Peptide Copolymers
  Journal of the American Chemical Society 2010, 132, 2370-2377.
  
  
• Radovan Toth, Dirk-Jan Voorn, Jan-Willem Handgraaf, Johannes G. E. M. Fraaije, Maurizio Fermeglia, Sabrina Pricl, and Paola Posocco
  Multiscale Computer Simulation Studies of Water-Based Montmorillonite/Poly(ethylene oxide) Nanocomposites
  Macromolecules 2009, 42, 8260-8720.
  
  
Giulio Scocchi, Paola Posocco, Jan-Willem Handgraaf, Johannes G. E. M. Fraaije, Maurizio Fermeglia, and Sabrina Pricl
A Complete Multiscale Modelling Approach for Polymer-Clay Nanocomposites
Chemistry, A European Journal 2009, 15, 7586-7592.


• Alexander D. Milov, Rimma I. Samoilova, Yuri D. Tsvetkov, Marta De Zotti, Fernando Formaggio, Claudio Toniolo, Jan-Willem Handgraaf, and Jan Raap
  Structure of Self-Aggregated Alamethicin in ePC Membranes Detected by Pulsed Electron-Electron Double Resonance and Electron Spin Echo Envelope Modulation Spectroscopies
  Biophysical Journal 2009, 96, 3197-3209.
  
  
• Alexander D. Milov, Yuri D. Tsvetkov, Elena Y. Gorbunova, Leyla G. Mustaeva, Tatiana V. Ovchinnikova, Jan-Willem Handgraaf, and Jan Raap
  Solvent Effects on the Secondary Structure of the Membrane-Active Zervamicin Determined by PELDOR Spectroscopy
  Chemistry & Biodiversity 2007, 4, 1243-1255.
  
  Appeared also in Peptaibiotics, Fungal peptides containing alpha-dialkyl alpha-amino acids (Eds. C. Toniolo and H. Brückner), April 2009.
  
  
  
• Alexander D. Milov, Marina I. Samoilova, Yuri D. Tsvetkov, Micha Jost, Cristina Peggion, Fernando Formaggio, Marco Crisma, Claudio Toniolo, Jan-Willem Handgraaf, and Jan Raap
  Supramolecular Structure of Self-Assembling Alamethicin Analog Studied by ESR and PELDOR
  Chemistry & Biodiversity 2007, 4, 1275-1298.
  
  Appeared also in Peptaibiotics, Fungal peptides containing alpha-dialkyl alpha-amino acids (Eds. C. Toniolo and H. Brückner), April 2009.
  
  
• Jan-Willem Handgraaf and Evert Jan Meijer
  Realistic Modeling of Ruthenium Catalyzed Transfer Hydrogenation
  Journal of the American Chemical Society 2007, 129, 3099-3103.
  
  
• Silvia Cavalli, Jan-Willem Handgraaf, Emily E. Tellers, Daniela C. Popescu, Mark Overhand, Kristian Kjaer, Vladimir Vaiser, Nico A. J. M. Sommerdijk, Hanna Rapaport, and Alexander Kros
  Two-Dimensional Ordered β-Sheet Lipopeptide Monolayers
  Journal of the American Chemical Society 2006, 128, 13959-13966.
  
  
• Jan-Willem Handgraaf and Francesco Zerbetto
  Molecular Dynamics Study of Onset of Water Gelation around the Collagen Triple Helix
  Proteins: Structure, Function, and Bioinformatics 2006, 64, 711-718.
  The Supporting Information can be found here (72K, PDF).
  
  
• Jan-Willem Handgraaf, Joost N. H. Reek, Luca Bellarosa, and Francesco Zerbetto
  Continuous Chirality Measure in Reaction Pathways of Ruthenium-Catalyzed Transfer Hydrogenation of Ketones
  Advanced Synthesis & Catalysis 2005, 347, 792-802.
  
  
• Jan-Willem Handgraaf, Evert Jan Meijer, and Marie-Pierre Gaigeot
  Density-Functional Theory-Based Molecular Simulation Study of Liquid Methanol
  Journal of Chemical Physics 2004, 121, 10111-10119.
  
  Appeared also in Virtual Journal of Biological Physics Research 2004, vol. 8, issue 10.
  
  
• Célia Fonseca Guerra, Jan-Willem Handgraaf, Evert Jan Baerends, and F. Matthias Bickelhaupt
  Voronoi Deformation Density (VDD) Charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for Charge Analysis
  Journal of Computational Chemistry 2004, 25, 189-210.
  
  
• Jan-Willem Handgraaf, Joost N. H. Reek, and Evert Jan Meijer
  Iridium(I) versus Ruthenium(II). A Computational Study on the Transition Metal Catalyzed Transfer Hydrogenation of Ketones
  Organometallics 2003, 22, 3150-3157.
  
  
• Jan-Willem Handgraaf, Titus S. van Erp, and Evert Jan Meijer
  Ab Initio Molecular Dynamics Study of Liquid Methanol
  Chemical Physics Letters 2003, 367, 617-624.
  
  Alternatively, you can download the paper from arXiv.org.
  
  
• Daniëlle G. I. Petra, Joost N. H. Reek, Jan-Willem Handgraaf, Evert Jan Meijer, Peter Dierkes, Paul C. J. Kamer, Johnannes Brussee, Hans E. Schoemaker, and Piet W. N. M. van Leeuwen
  Chiral Induction Effects in Ruthenium(II) Amino Alcohol Asymmetric Transfer Hydrogenation of Ketones: An Experimental and Theoretical Approach
  Chemistry, A European Journal 2000, 6, 2818-2829.
  
  

Other Publications

• Paola Posocco, Giovanni Maria Pavan, Giulio Scocchi, Jan-Willem Handgraaf, Anastasia Malek, Marek Maly, Maurizio Fermeglia, Johannes G.E.M. Fraaije, Carlo V. Catapano, Andrea Danani, Sabrina Pricl
  Base Invaders. Coupling Experiments and Multiscale Modeling of Dendrimer-Based siRNA Delivery Agents
  Advances in Science and Technology 2008, 57, 154-159 (Conference Proceeding).
  
  
• Sabrina Pricl, Paola Posocco, Maurizio Fermeglia, Giulio Scocchi, Andrea Danani, Jan-Willem Handgraaf, and Johannes G. E. M. Fraaije
  The dark side of the moon: A multiscale approach to self-assembly of dendrimers for cancer therapy
  Molecular Cancer Therapeutics 2007, 6, 3559S-3559S (Meeting Abstract).
  
  
• Jan-Willem Handgraaf
  Computing the Water Viscosity at the Onset of Gelation
  High Performance Computing Europa Annual Report Book 2005, p. 101-103 (September 2006).
  Click here to download the report (965K, PDF).

An image for which I designed the molecular model made it to the cover of the 23 January 2006 issue of Angewandte Chemie International Edition. Click on the cover to view a larger image. Click here to read about the article by Cavalli and Popescu et al.